Studies of Capillary Phase Transitions of Methane in Metal-Organic Frameworks by Gauge Cell Monte Carlo Simulation

摘要

Capillary phase transitions of CH4, confined in a series of metal-organic frameworks (MOFs) were investigated in this work using gauge cell Monte Carlo simulations. The results show that capillary phase transitions can occur in MOFs, and the effects of temperature, pore size, and adsorption energy are very significant. Furthermore, this work shows the confinement can induce a shift in critical point for fluids confined in MOFs, leading to a decrease in critical temperature and an increase in critical density. The critical point shift is more obvious for MOFs with small pore size and large adsorption energy.